8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide

C22H26IN7O2S — CID 71058598

IUPAC8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide
SMILESCN(C)S(=O)(=O)N1Cc2cc(I)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C22H26IN7O2S/c1-27(2)33(31,32)29-14-17-13-18(23)6-7-19(17)30-21(15-29)25-26-22(30)16-8-11-28(12-9-16)20-5-3-4-10-24-20/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3
InChIKeyBQBMRVJLXSUXTI-UHFFFAOYSA-N
MW579.47 g/mol
LogP2.77
Rot. Bonds4

About 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide

8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide (PubChem CID 71058598) has the molecular formula C22H26IN7O2S and a molecular weight of 579.47 g/mol. Its IUPAC name is 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide.

Molecular Properties

Compound Name8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide
PubChem CID71058598
Molecular FormulaC22H26IN7O2S
Molecular Weight579.47 g/mol
Exact Mass579.09
IUPAC Name8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide
SMILESCN(C)S(=O)(=O)N1Cc2cc(I)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C22H26IN7O2S/c1-27(2)33(31,32)29-14-17-13-18(23)6-7-19(17)30-21(15-29)25-26-22(30)16-8-11-28(12-9-16)20-5-3-4-10-24-20/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3
InChIKeyBQBMRVJLXSUXTI-UHFFFAOYSA-N
XLogP2.77
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide?
The IUPAC name of 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide (CID 71058598) is 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide.
What is the SMILES notation for 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide?
The canonical SMILES for 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide is CN(C)S(=O)(=O)N1Cc2cc(I)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide?
The InChIKey is BQBMRVJLXSUXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN7O2S/c1-27(2)33(31,32)29-14-17-13-18(23)6-7-19(17)30-21(15-29)25-26-22(30)16-8-11-28(12-9-16)20-5-3-4-10-24-20/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3.
What are the key properties of 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide?
8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide has a molecular weight of 579.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide is sourced from PubChem (CID 71058598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).